MMsINC Database Search


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MMsINC code: MMs02310104

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

O1c2c(ccc(OC)c2)C(=O)C(OC)(O)C1(OC)c1ccccc1

InChI:

InChI=1/C18H18O6/c1-21-13-9-10-14-15(11-13)24-18(23-3,12-7-5-4-6-8-12)17(20,22-2)16(14)19/h4-11,20H,1-3H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.738 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -3.90195	SlogP: 2.4162	Reactive groups: 0

Topological Properties
Globularity: 0.12804	Sterimol/B1: 2.80193	Sterimol/B2: 3.81415	Sterimol/B3: 5.13745
Sterimol/B4: 6.63395	Sterimol/L: 15.4763

Surface and Volume Properties
Accessible surface: 546.498	Positive charged surface: 390.966	Negative charged surface: 155.532	Volume: 303.5
Hydrophobic surface: 482.208	Hydrophilic surface: 64.29

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.